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XLB

Summary
Name:3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
Formula:C15 H12 B Cl O4
Formal charge:0
Formula weight:302.517 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
OpenEye OEToolkits2.0.63-[(~{E})-2-[2-chloranyl-4-(dihydroxyboranyl)phenyl]ethenyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChIInChI1.03InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
InChIKeyInChI1.03ZEPBMSWEDHLTGZ-SNAWJCMRSA-N
SMILES_CANONICALCACTVS3.385OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
SMILESCACTVS3.385OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C(=O)O)(O)O
SMILESOpenEye OEToolkits2.0.6B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)O)(O)O

223532

數據於2024-08-07公開中

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